We have studied temperature evolution of the local as well as the average crystal structure of MgB2 using real-space atomic pair distribution function (PDF) measured by high resolution neutron powder diffraction in a wide temperature range of T = 10–600 K. We find small positive correlation factors for the B–B and B–Mg pairs, determined by mean-square displacements (MSD) and the mean-square rel...

Scanning probe microscopy has become a powerful tool to detect structural changes in small clusters of atoms. Herein, we use an atomic force microscope to measure the length of gold nanowire structures during extension and compression cycles. We have found that nanowires elongate under force in quantized steps of up to three integer multiples of 1.76 A and that they shorten spontaneously in ste...

Coevaporated bismuth-tellurium and antimony-tellurium films were fabricated under various deposition conditions scontrolled evaporation rates of individual species, substrate temperature, and substrate materiald, and their thermoelectric sTEd properties sSeebeck coefficient, electrical resistivity, and carrier concentrationd were measured in search of optimal TE performance. The tellurium atomi...

A heavily distorted high resolution electron microscopy (HREM) image of a cesium-niobium oxide-fluoride sample wa reconstructed by crystallographic image processing (CIP). In the reconstructed image, showing 4bm symmetry, all metal atom were clearly seen with correct contrast, whereas in the original micrograph the fourfold symmetry was lost and only sore areas could be interpreted in terms of ...

At low temperatures the organic salt adamantan-1-ammonium 4-fluorobenzoate, C10H18N(+)·C7H4FO2(-), possesses an incommensurately modulated crystal structure. The effect of the modulation on the atomic arrangement and intermolecular interactions is studied by analysing single-crystal X-ray diffraction data within the (3 + 1)-dimensional superspace approach and superspace group P2(1)/n(α0γ)00. Th...

We present a revised version of the BilKristal tool of Okuyan et al. (2007). We converted the development environment into Microsoft Visual Studio 2005 in order to resolve compatibility issues. We added multicore CPU support and improvements are made to graphics functions in order to improve performance. Discovered bugs are fixed and exporting functionality to a material visualization tool is a...

We present a surface x-ray diffraction determination of the {111} NaCl-liquid interface structure. Using ultrathin water or formamide liquid layers we ascertained that the crystal surface is smooth at an atomic level and is not reconstructed. Our results reveal surprisingly small differences in surface structure between the two cases, which nevertheless lead to dramatic differences in crystal m...

Symmetry modes provide an alternative method to describe crystal structures. Using the fact that many crystal structures can be described as a distorted version of a higher symmetric parent structure, the traditional atomic positions, occupancies or lattice parameters are no longer used. Instead, all structural features are described applying symmetry modes. This can be of particular interest i...

The crystal structure of HPTP-B, a human isoenzyme of the low molecular weight phosphotyrosyl phosphatase (LMW PTPase) is reported here at a resolution of 1.6 A. This high resolution structure of the second human LMW PTPase isoenzyme provides the opportunity to examine the structural basis of different substrate and inhibitor/activator responses. The crystal packing of HPTP-B positions a normal...

The X-ray crystal structure of a human copper/zinc superoxide dismutase mutant (G37R CuZnSOD) found in some patients with the inherited form of Lou Gehrig's disease (FALS) has been determined to 1.9 angstroms resolution. The two SOD subunits have distinct environments in the crystal and are different in structure at their copper binding sites. One subunit (subunit[intact]) shows a four-coordina...